Molecule

ID:119102

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀O₄
Molecular Mass
170.1626
Exact Mass
170.0579088
Charge
0
InChI
InChI=1S/C8H10O4/c1-11-5-3-6(7(9)4-5)8(10)12-2/h4,6H,3H2,1-2H3
InChIKey
HWRHBSUZMNXAQK-UHFFFAOYSA-N
Canonic Smiles
COC1=CC(=O)C(C1)C(=O)OC
Isomeric Smiles
C1(C(=O)C=C(C1)OC)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.145997
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.44141865
LogD (pH = 7.4)
0.44065583
Log P
0.20809506
Molar Refractivity
42.598
Polarizability
16.112072
Polar Surface Area
52.6
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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CAS 141693-19-8|methyl 4-methoxy-2-oxocyclopent-3-enecarboxylate|methyl 4-methoxy-2-oxocyclopent-3-ene-1-carboxylate|methyl 4-methoxy-2-oxocyclopent-3-ene-1-carboxylate|methyl 4-methoxy-2-oxocyclope... | Molfinder